5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline

C14H11BrF3NO — CID 102853055

IUPAC5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2cc(Br)c(F)cc2F)cc1F
InChIInChI=1S/C14H11BrF3NO/c1-20-14-3-2-8(4-12(14)18)7-19-13-5-9(15)10(16)6-11(13)17/h2-6,19H,7H2,1H3
InChIKeyOQINWHCECBXUQK-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.49
Rot. Bonds4

About 5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline

5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline (PubChem CID 102853055) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
PubChem CID102853055
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2cc(Br)c(F)cc2F)cc1F
InChIInChI=1S/C14H11BrF3NO/c1-20-14-3-2-8(4-12(14)18)7-19-13-5-9(15)10(16)6-11(13)17/h2-6,19H,7H2,1H3
InChIKeyOQINWHCECBXUQK-UHFFFAOYSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 102852974
2-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylaniline
CID 82761157
5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 107591598
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylaniline
CID 43235538
2,3,4-trifluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 43090343
4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol
CID 107686072
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline
CID 81431398
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethylaniline
CID 43235477
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylaniline
CID 43332367

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline?
The IUPAC name of 5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline (CID 102853055) is 5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline?
The canonical SMILES for 5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline is COc1ccc(CNc2cc(Br)c(F)cc2F)cc1F.
What is the InChIKey of 5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline?
The InChIKey is OQINWHCECBXUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c1-20-14-3-2-8(4-12(14)18)7-19-13-5-9(15)10(16)6-11(13)17/h2-6,19H,7H2,1H3.
What are the key properties of 5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline?
5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline has a molecular weight of 346.15 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 102853055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).